Hi,
I am getting the following warning while calculating the enthalpy of the adsorption in ZIF-8.
WARNING: THE SYSTEM HAS A NET CHARGE
WARNING: THERE ARE ATOM-PAIRS WITH NO VDW INTERACTION Zn1-H2 Zn1-N1 Zn1-H3A Zn1-H3B Zn1-H3C C1-H2 C1-N1 C1-H3A C1-H3B C1-H3C C2-H2 C2-N1 C2-H3A C2-H3B C2-H3C C3-H2 C3-N1 C3-H3A C3-H3B C3-H3C C_co2-H2 C_co2-N1 C_co2-H3A C_co2-H3B C_co2-H3C O_co2-H2 O_co2-N1 O_co2-H3A O_co2-H3B O_co2-H3C H2-Zn1 H2-C1 H2-C2 H2-C3 H2-C_co2 H2-O_co2 H2-N1 H2-H3A H2-H3B H2-H3C N1-Zn1 N1-C1 N1-C2 N1-C3 N1-C_co2 N1-O_co2 N1-H2 N1-H3A N1-H3B N1-H3C (maximum 50 interactions shown)
The simulation.input file is attached. What could be the reason behind the warning, and would it affect the final solution ?
Thank you.
Regards
Sridhar
You have interactions pairs that are undefined. To get rid of this warning, define the interactions (if you really meant no interactions, then use type 'none').
Also, apparently there is a net charge, which might be small but non-zero. Check whether the value is small enough.